3-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propan-1-ol hydrochloride

• ChemBase编号: 188708
• 分子式: C16H23ClN2O
• 平均质量: 294.81962
• 单一同位素质量: 294.14989105
• SMILES: c12[nH]c3c(c1CCCC2NCCCO)cc(cc3)C.Cl
• Canonical SMILES: OCCCNC1CCCc2c1[nH]c1c2cc(cc1)C.Cl
• InChI: InChI=1S/C16H22N2O.ClH/c1-11-6-7-14-13(10-11)12-4-2-5-15(16(12)18-14)17-8-3-9-19;/h6-7,10,15,17-19H,2-5,8-9H2,1H3;1H
• InChIKey: UFVJYURKIARTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propan-1-ol hydrochloride
• IUPAC传统名: 3-[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]propan-1-ol hydrochloride

登记号

• PubChem SID: 164244618
• PubChem CID: 14197122

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 15.874315
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.71572286
• LogD (pH = 7.4): 0.52684855
• Log P: 2.4224298
• 摩尔折射率: 78.6507 cm^3
• 极化性: 31.573532 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds